3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide

C35H35F7N4O3 — CID 170587900

About 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide

3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide (PubChem CID 170587900) has the molecular formula C35H35F7N4O3 and a molecular weight of 692.68 g/mol. Its IUPAC name is 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
• PubChem CID: 170587900
• Molecular Formula: C35H35F7N4O3
• Molecular Weight: 692.68 g/mol
• Exact Mass: 692.26
• IUPAC Name: 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
• SMILES: NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.O=C(O)CCc1cccc2c(-c3ncc(CN4CC(F)C4)c4ccccc34)cccc12
• InChI: InChI=1S/C26H23FN2O2.C9H12F6N2O/c27-19-15-29(16-19)14-18-13-28-26(23-7-2-1-6-21(18)23)24-10-4-8-20-17(11-12-25(30)31)5-3-9-22(20)24;10-8(11,12)5-17-3-1-7(2-4-17,6(16)18)9(13,14)15/h1-10,13,19H,11-12,14-16H2,(H,30,31);1-5H2,(H2,16,18)
• InChIKey: UADYDGONHWRGTC-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 99.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.68
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?

The IUPAC name of 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide (CID 170587900) is 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide.

What is the SMILES notation for 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?

The canonical SMILES for 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide is NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.O=C(O)CCc1cccc2c(-c3ncc(CN4CC(F)C4)c4ccccc34)cccc12.

What is the InChIKey of 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?

The InChIKey is UADYDGONHWRGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2.C9H12F6N2O/c27-19-15-29(16-19)14-18-13-28-26(23-7-2-1-6-21(18)23)24-10-4-8-20-17(11-12-25(30)31)5-3-9-22(20)24;10-8(11,12)5-17-3-1-7(2-4-17,6(16)18)9(13,14)15/h1-10,13,19H,11-12,14-16H2,(H,30,31);1-5H2,(H2,16,18).

What are the key properties of 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide?

3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide has a molecular weight of 692.68 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide is sourced from PubChem (CID 170587900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).